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Modeling As a further verification of the transferability of the parameters, the same value for the binary energy parameters used in the former VLE predictions was used to predict LLE data for perfluro-n-hexane + alkanes (C6 - C8), measured by Duce et al. (2002) and for perfluoro-n-octane + alkanes (C6 - C9) measured in this work. Comparison between experimental and theoretical predictions is done in Figures III.31 and III.32 for perfluoro- n-hexane + alkanes and perfluoro-n-octane + alkanes respectively. T / K 360 340 320 300 280 260 0 0.2 0.4 0.6 0.8 1 x C6F14 Figure III.31. LLE of C6F14 + CnH2n+2 mixtures at 0.1 MPa: n = 6 (diamonds), n = 7 (squares) and n = 8 (triangles). Symbols represent experimental data (Duce et al., 2002). Solid lines correspond to the predictions from the soft-SAFT EoS. Since crossover-soft-SAFT equation is not ready, yet, for LLE, because the isomorphism assumption used to develop it does not apply to this type of phase equilibria, over predictions of the UCST were found. However, although most of the experimental points are located in the critical region, it is observed that in both cases the shape of the curve is correct and the quantitative prediction of the low-temperature region is acceptable. To correctly describe the entire phase diagram, a crossover approach has to be considered, as mentioned before. In fact, Hof et al. (2001) applied to the NRTL equation the crossover - 161 -
Modeling approach based on the method developed by Kiselev (1998), and obtained excellent results describing LLE data for nitroethane and nitrobenzene + alkanes. As recently mentioned by Cai and Prausnitz (2004) this method can only be applied to VLE and not to LLE because a different order parameter is required. Studies are being carried in order to implement a crossover approach in the soft-SAFT EoS that can describe both VLE and LLE of mixtures. T / K 410 390 370 350 330 310 290 0.0 0.2 0.4 0.6 0.8 1.0 x C8F18 Figure III.32. LLE of C8F18 + CnH2n+2 mixtures at 0.1 MPa: n = 6 (diamonds), n = 7 (squares), n = 8 (triangles) and n = 9 (circles). Symbols represent experimental data (Duce et al., 2002). Solid lines correspond to the predictions from the soft-SAFT EoS. Stars represent the upper critical solution temperature for each mixture. - 162 -
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Ana Maria Antunes Dias Universidade
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o júri presidente Prof. Dr. Joaqui
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palavras-chave resumo perfluoroalca
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Contents Notation List of Tables Li
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Notation Abbreviations AAD EoS LCST
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List of Tables Table I.1 Average Bo
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Table III.6 Adjusted Binary Paramet
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Figure II.9 Comparison between corr
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Figure III.8 Temperature-density di
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Figure III.25 Vapor-phase mole frac
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I.1. Fluorine Properties General In
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Table I.2. Physicochemical Properti
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General Introduction order to compa
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General Introduction the numerous a
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General Introduction carbon dioxide
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General Introduction animals. That
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General Introduction Table I.3. Lit
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References General Introduction Ban
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General Introduction Hildebrand, J.
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General Introduction Rowinsky EK. N
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II. Part EXPERIMENTAL METHODS, RESU
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Experimental Methods, Results and D
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Table II.3. (continued) T K ρexp g
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ρ / g.cm-3 1.750 1.730 1.710 1.690
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I. 3. Vapour pressure I.3.1. Biblio
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I.3.2. Apparatus and Procedure Expe
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I.3.3. Experimental Results and Dis
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Table II.8. (continued) T K Pexp kP
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ΔH vap = TΔS vap 2⎛ d ln P ⎞
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I.4. Solubility at atmospheric pres
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x2 (T,P2) 7.0E-03 6.0E-03 5.0E-03 4
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L 2,1 0.70 0.60 0.50 0.40 0.30 285
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P / MPa 6 5 4 3 2 1 0 P / MPa 14 12
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II.6. Liquid - Liquid Equilibrium I
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0 τ β Δ1 2Δ1 [ 1+ B τ + B τ +
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References Experimental Methods, Re
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III.1. Introduction Modeling Most c
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Modeling The pioneering work of Wer
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III.2. Soft-SAFT Model Modeling A S
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Modeling The equation of state is w
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Chain Term Modeling Originally Wert
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Modeling The model is easily extend
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( ) ( ) ∑∑∑ 3 2 2 2 2 qq 32π
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Modeling HRT is a promising theory,
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( ρ) ρ , 0 ≤ ρ ( ρ) 2 Modelin
Page 129 and 130: III.3. Application to Pure Compound
Page 131 and 132: Modeling From the optimised paramet
Page 133 and 134: T / K 400 350 300 250 200 150 100 5
Page 135 and 136: ln Pvap 1.0E+01 1.0E+00 1.0E-01 1.0
Page 137 and 138: Modeling Table III.2. Absolute Aver
Page 139 and 140: Modeling The correlation coefficien
Page 141 and 142: Pvap (MPa) 4.00 3.50 3.00 2.50 2.00
Page 143 and 144: Modeling The mixture parameters a a
Page 145 and 146: Modeling the assumptions made by th
Page 147 and 148: Modeling between oxygen and perfluo
Page 149 and 150: xSolute 5.5E-03 5.0E-03 4.5E-03 4.0
Page 151 and 152: Modeling previous work, dealing wit
Page 153 and 154: Modeling These results confirm that
Page 155 and 156: Modeling CO2 binary mixtures using
Page 157 and 158: Modeling average deviation (AAD) be
Page 159 and 160: P / MPa 14 12 10 8 6 4 2 0 0 0.2 0.
Page 161 and 162: Modeling Figures III.16, III.17 and
Page 163 and 164: Modeling calculations from the orig
Page 165 and 166: Table III.9. References for VLE exp
Page 167 and 168: P / MPa 20 18 16 14 12 10 8 6 4 2 0
Page 169 and 170: Modeling Finally, Figure III.24 pre
Page 171 and 172: III.4.4. VLE and LLE of Alkane and
Page 173 and 174: Modeling number of perfluro-n-alkan
Page 175 and 176: y C6F14 1.0 0.8 0.6 0.4 0.2 0.0 0.0
Page 177 and 178: P / MPa 0.08 0.07 0.06 0.05 0.04 0.
Page 179: P / MPa 0.12 0.10 0.08 0.06 0.04 0.
Page 183 and 184: Modeling Blas, F. J.; Vega, L. F.,
Page 185 and 186: DIPPR, Thermophysical Properties Da
Page 187 and 188: Modeling Hildebrand, J. H.; Fisher,
Page 189 and 190: Modeling McCabe, C.; Jackson, SAFT-
Page 191 and 192: Modeling Poling, B.; Prauznitz, J.;
Page 193 and 194: Modeling Wertheim, M. S., Fluids wi
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